tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate

C280H290F6N44O36S3 — CID 160515283

IUPACtert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCCCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCOc1ccc2c(C#N)c(-c3ccc(N4C(=O)CNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CC(=O)NC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CCNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(Cc4ccccc4)C(=O)OC)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)C(C)N(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)CN(C)C4=O)cc3)n(CC)c2c1.CCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.COc1ccc2c(C#N)c(-c3cccc(N4CCCS4(=O)=O)c3)n(C(C)C)c2c1
InChIInChI=1S/C30H30N4O4.C26H30N4O4.C25H28N4O4.C25H21N3O3.C22H27F3N4O2.2C22H20N4O3.C22H22N4O2.2C22H23N3O3S.C21H25F3N4O2.C21H21N3O3S/c1-4-34-27-18-23(38-5-2)15-16-24(27)25(19-31)28(34)21-11-13-22(14-12-21)32-30(36)33-26(29(35)37-3)17-20-9-7-6-8-10-20;1-7-29-21-15-19(34-8-2)13-14-20(21)22(25(32)27(4)5)23(29)17-9-11-18(12-10-17)30-24(31)16(3)28(6)26(30)33;1-6-28-20-14-18(33-7-2)12-13-19(20)22(24(31)26(3)4)23(28)16-8-10-17(11-9-16)29-21(30)15-27(5)25(29)32;1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-13-20(27)24-22(26)28;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-20(27)13-24-22(26)28;1-3-25-20-13-17(28-4-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)26-12-11-24-22(26)27;1-15(2)25-21-13-18(28-3)8-9-19(21)20(14-23)22(25)16-6-4-7-17(12-16)24-10-5-11-29(24,26)27;1-3-10-24-21-14-18(28-2)8-9-19(21)20(15-23)22(24)16-6-4-7-17(13-16)25-11-5-12-29(25,26)27;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4;1-3-23-20-13-17(27-2)8-9-18(20)19(14-22)21(23)15-6-4-7-16(12-15)24-10-5-11-28(24,25)26/h6-16,18,26H,4-5,17H2,1-3H3,(H2,32,33,36);9-16H,7-8H2,1-6H3;8-14H,6-7,15H2,1-5H3;3-14H,16H2,1-2H3,(H,27,29);6-7,12,15H,5,8-11H2,1-4H3,(H,27,30);5-11H,3-4,13H2,1-2H3,(H,24,27,28);5-11H,3-4,13H2,1-2H3,(H,24,28);5-10,13H,3-4,11-12H2,1-2H3,(H,24,27);4,6-9,12-13,15H,5,10-11H2,1-3H3;4,6-9,13-14H,3,5,10-12H2,1-2H3;6-7,12H,5,8-11H2,1-4H3;4,6-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyQTOMGXRKJPBFFR-UHFFFAOYSA-N
MW5057.86 g/mol
LogP52.25
Rot. Bonds59

About tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate

tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate (PubChem CID 160515283) has the molecular formula C280H290F6N44O36S3 and a molecular weight of 5057.86 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate
PubChem CID160515283
Molecular FormulaC280H290F6N44O36S3
Molecular Weight5057.86 g/mol
Exact Mass5054.13
IUPAC Nametert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate
SMILESCCCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCOc1ccc2c(C#N)c(-c3ccc(N4C(=O)CNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CC(=O)NC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CCNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(Cc4ccccc4)C(=O)OC)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)C(C)N(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)CN(C)C4=O)cc3)n(CC)c2c1.CCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.COc1ccc2c(C#N)c(-c3cccc(N4CCCS4(=O)=O)c3)n(C(C)C)c2c1
InChIInChI=1S/C30H30N4O4.C26H30N4O4.C25H28N4O4.C25H21N3O3.C22H27F3N4O2.2C22H20N4O3.C22H22N4O2.2C22H23N3O3S.C21H25F3N4O2.C21H21N3O3S/c1-4-34-27-18-23(38-5-2)15-16-24(27)25(19-31)28(34)21-11-13-22(14-12-21)32-30(36)33-26(29(35)37-3)17-20-9-7-6-8-10-20;1-7-29-21-15-19(34-8-2)13-14-20(21)22(25(32)27(4)5)23(29)17-9-11-18(12-10-17)30-24(31)16(3)28(6)26(30)33;1-6-28-20-14-18(33-7-2)12-13-19(20)22(24(31)26(3)4)23(28)16-8-10-17(11-9-16)29-21(30)15-27(5)25(29)32;1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-13-20(27)24-22(26)28;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-20(27)13-24-22(26)28;1-3-25-20-13-17(28-4-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)26-12-11-24-22(26)27;1-15(2)25-21-13-18(28-3)8-9-19(21)20(14-23)22(25)16-6-4-7-17(12-16)24-10-5-11-29(24,26)27;1-3-10-24-21-14-18(28-2)8-9-19(21)20(15-23)22(24)16-6-4-7-17(13-16)25-11-5-12-29(25,26)27;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4;1-3-23-20-13-17(27-2)8-9-18(20)19(14-22)21(23)15-6-4-7-16(12-15)24-10-5-11-28(24,25)26/h6-16,18,26H,4-5,17H2,1-3H3,(H2,32,33,36);9-16H,7-8H2,1-6H3;8-14H,6-7,15H2,1-5H3;3-14H,16H2,1-2H3,(H,27,29);6-7,12,15H,5,8-11H2,1-4H3,(H,27,30);5-11H,3-4,13H2,1-2H3,(H,24,27,28);5-11H,3-4,13H2,1-2H3,(H,24,28);5-10,13H,3-4,11-12H2,1-2H3,(H,24,27);4,6-9,12-13,15H,5,10-11H2,1-3H3;4,6-9,13-14H,3,5,10-12H2,1-2H3;6-7,12H,5,8-11H2,1-4H3;4,6-9,12-13H,3,5,10-11H2,1-2H3
InChIKeyQTOMGXRKJPBFFR-UHFFFAOYSA-N
XLogP52.25
TPSA934.63 Ų
H-Bond Donors7
H-Bond Acceptors60
Rotatable Bonds59
Heavy Atoms369
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005057.86
LogP ≤ 552.25
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1060

Analyze tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate (CID 160515283) is tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate is CCCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCOc1ccc2c(C#N)c(-c3ccc(N4C(=O)CNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CC(=O)NC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(N4CCNC4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C#N)c(-c3ccc(NC(=O)NC(Cc4ccccc4)C(=O)OC)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)C(C)N(C)C4=O)cc3)n(CC)c2c1.CCOc1ccc2c(C(=O)N(C)C)c(-c3ccc(N4C(=O)CN(C)C4=O)cc3)n(CC)c2c1.CCn1c(-c2cccc(N3CCCS3(=O)=O)c2)c(C#N)c2ccc(OC)cc21.CCn1c(N2CCC(NC(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.CCn1c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C#N)c2ccc(C(F)(F)F)cc21.COC(=O)Nc1cccc(-c2c(C#N)c3ccc(OC)cc3n2Cc2ccccc2)c1.COc1ccc2c(C#N)c(-c3cccc(N4CCCS4(=O)=O)c3)n(C(C)C)c2c1.
What is the InChIKey of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is QTOMGXRKJPBFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4.C26H30N4O4.C25H28N4O4.C25H21N3O3.C22H27F3N4O2.2C22H20N4O3.C22H22N4O2.2C22H23N3O3S.C21H25F3N4O2.C21H21N3O3S/c1-4-34-27-18-23(38-5-2)15-16-24(27)25(19-31)28(34)21-11-13-22(14-12-21)32-30(36)33-26(29(35)37-3)17-20-9-7-6-8-10-20;1-7-29-21-15-19(34-8-2)13-14-20(21)22(25(32)27(4)5)23(29)17-9-11-18(12-10-17)30-24(31)16(3)28(6)26(30)33;1-6-28-20-14-18(33-7-2)12-13-19(20)22(24(31)26(3)4)23(28)16-8-10-17(11-9-16)29-21(30)15-27(5)25(29)32;1-30-20-11-12-21-22(15-26)24(18-9-6-10-19(13-18)27-25(29)31-2)28(23(21)14-20)16-17-7-4-3-5-8-17;1-5-29-18-12-14(22(23,24)25)6-7-16(18)17(13-26)19(29)28-10-8-15(9-11-28)27-20(30)31-21(2,3)4;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-13-20(27)24-22(26)28;1-3-25-19-11-16(29-4-2)9-10-17(19)18(12-23)21(25)14-5-7-15(8-6-14)26-20(27)13-24-22(26)28;1-3-25-20-13-17(28-4-2)9-10-18(20)19(14-23)21(25)15-5-7-16(8-6-15)26-12-11-24-22(26)27;1-15(2)25-21-13-18(28-3)8-9-19(21)20(14-23)22(25)16-6-4-7-17(12-16)24-10-5-11-29(24,26)27;1-3-10-24-21-14-18(28-2)8-9-19(21)20(15-23)22(24)16-6-4-7-17(13-16)25-11-5-12-29(25,26)27;1-5-28-17-12-14(21(22,23)24)6-7-15(17)16(13-25)18(28)26-8-10-27(11-9-26)19(29)30-20(2,3)4;1-3-23-20-13-17(27-2)8-9-18(20)19(14-22)21(23)15-6-4-7-16(12-15)24-10-5-11-28(24,25)26/h6-16,18,26H,4-5,17H2,1-3H3,(H2,32,33,36);9-16H,7-8H2,1-6H3;8-14H,6-7,15H2,1-5H3;3-14H,16H2,1-2H3,(H,27,29);6-7,12,15H,5,8-11H2,1-4H3,(H,27,30);5-11H,3-4,13H2,1-2H3,(H,24,27,28);5-11H,3-4,13H2,1-2H3,(H,24,28);5-10,13H,3-4,11-12H2,1-2H3,(H,24,27);4,6-9,12-13,15H,5,10-11H2,1-3H3;4,6-9,13-14H,3,5,10-12H2,1-2H3;6-7,12H,5,8-11H2,1-4H3;4,6-9,12-13H,3,5,10-11H2,1-2H3.
What are the key properties of tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate?
tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 5057.86 g/mol, XLogP of 52.25, 59 rotatable bonds, 7 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperazine-1-carboxylate;tert-butyl N-[1-[3-cyano-1-ethyl-6-(trifluoromethyl)indol-2-yl]piperidin-4-yl]carbamate;2-[4-(3,4-dimethyl-2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethyl-N,N-dimethylindole-3-carboxamide;2-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[4-(2,5-dioxoimidazolidin-1-yl)phenyl]-6-ethoxy-1-ethylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-1-ethyl-6-methoxyindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propan-2-ylindole-3-carbonitrile;2-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-6-methoxy-1-propylindole-3-carbonitrile;6-ethoxy-1-ethyl-N,N-dimethyl-2-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)phenyl]indole-3-carboxamide;6-ethoxy-1-ethyl-2-[4-(2-oxoimidazolidin-1-yl)phenyl]indole-3-carbonitrile;methyl N-[3-(1-benzyl-3-cyano-6-methoxyindol-2-yl)phenyl]carbamate;methyl 2-[[4-(3-cyano-6-ethoxy-1-ethylindol-2-yl)phenyl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 160515283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).